GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328610 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H16N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.666115 |
| S2 | C13 | 1.665918 |
| N3 | H22 | 1.009111 |
| N3 | C16 | 1.330167 |
| N3 | H23 | 1.024445 |
| N4 | H24 | 1.020393 |
| N4 | H25 | 1.008975 |
| N4 | C10 | 1.333820 |
| O5 | C19 | 1.242489 |
| O6 | C9 | 1.240097 |
| C7 | C8 | 1.510699 |
| C7 | H28 | 1.096400 |
| C7 | C18 | 1.511637 |
| C7 | C41 | 1.508257 |
| C8 | C10 | 1.386940 |
| C8 | C9 | 1.414633 |
| C9 | N11 | 1.393643 |
| C10 | N12 | 1.370017 |
| N11 | H27 | 1.012116 |
| N11 | C13 | 1.343755 |
| N12 | H21 | 1.012181 |
| N12 | C13 | 1.351232 |
| N14 | C15 | 1.351362 |
| N14 | C16 | 1.371605 |
| N14 | H20 | 1.012097 |
| C15 | N17 | 1.345031 |
| C16 | C18 | 1.383994 |
| N17 | C19 | 1.391236 |
| N17 | H26 | 1.012126 |
| C18 | C19 | 1.412858 |
| C29 | C30 | 1.386864 |
| C29 | H36 | 1.085718 |
| C29 | C31 | 1.397394 |
| C30 | C34 | 1.386922 |
| C30 | H37 | 1.084866 |
| C31 | C32 | 1.399412 |
| C31 | C35 | 1.462193 |
| C32 | C33 | 1.383856 |
| C32 | H40 | 1.084301 |
| C33 | H39 | 1.084950 |
| C33 | C34 | 1.391000 |
| C34 | H38 | 1.084500 |
| C35 | H42 | 1.087948 |
| C35 | C41 | 1.331036 |
| C41 | H43 | 1.086816 |
Solvation input
| CPCM Dielectric | -0.07015241Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1931.82086939 | Eh |
| Nuclear Repulsion | 2698.71373544 | Eh |
| Electronic Energy | -4630.53460484 | Eh |
| One Electron Energy | -8011.22512623 | Eh |
| Two Electron Energy | 3380.69052140 | Eh |
| Potential Energy | -3857.31393214 | Eh |
| Kinetic Energy | 1925.49306275 | Eh |
| Virial Ratio | 2.00328633 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.68039 | -5.54351 | 0.13688 |
| y | 13.00953 | -12.94768 | 0.06185 |
| z | 12.48375 | -11.99900 | 0.48475 |
| μ [Debye] | 1.28993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1931.82086939 | Eh |
| Final Single Point Energy | -1931.88017606 | |
| CPCM Dielectric | -0.07015241 | Eh |
| Nuclear Repulsion | 2698.71373544 | Eh |
Report data
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